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Geometry for C6H4F2 (orthodifluorobenzene) 1A1 C2V

1910171554
InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H INChIKey=GOYDNIKZWGIXJT-UHFFFAOYSA-N

MP2/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6962 -0.5339   -0.5339 0.6962 -0.0000
C2 0.0000 -0.6962 -0.5339   -0.5339 -0.6962 0.0000
C3 0.0000 -1.4011 0.6634   0.6634 -1.4011 0.0000
C4 0.0000 -0.6994 1.8710   1.8710 -0.6994 0.0000
C5 0.0000 0.6994 1.8710   1.8710 0.6994 -0.0000
C6 0.0000 1.4011 0.6634   0.6634 1.4011 -0.0000
F7 0.0000 1.3574 -1.7153   -1.7153 1.3574 -0.0000
F8 0.0000 -1.3574 -1.7153   -1.7153 -1.3574 0.0000
H9 0.0000 -2.4818 0.6299   0.6299 -2.4818 0.0000
H10 0.0000 -1.2451 2.8043   2.8043 -1.2451 0.0000
H11 0.0000 1.2451 2.8043   2.8043 1.2451 -0.0000
H12 0.0000 2.4818 0.6299   0.6299 2.4818 -0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 H9 H10 H11 H12
C1 1.3924 2.4150 2.7805 2.4050 1.3895 1.3538 2.3691 3.3844 3.8617 3.3831 2.1314
C2 1.3924 1.3895 2.4050 2.7805 2.4150 2.3691 1.3538 2.1314 3.3831 3.8617 3.3844
C3 2.4150 1.3895 1.3967 2.4229 2.8022 3.6425 2.3791 1.0812 2.1466 3.4038 3.8831
C4 2.7805 2.4050 1.3967 1.3988 2.4229 4.1342 3.6461 2.1720 1.0811 2.1569 3.4148
C5 2.4050 2.7805 2.4229 1.3988 1.3967 3.6461 4.1342 3.4148 2.1569 1.0811 2.1720
C6 1.3895 2.4150 2.8022 2.4229 1.3967 2.3791 3.6425 3.8831 3.4038 2.1466 1.0812
F7 1.3538 2.3691 3.6425 4.1342 3.6461 2.3791 2.7148 4.4988 5.2153 4.5210 2.6008
F8 2.3691 1.3538 2.3791 3.6461 4.1342 3.6425 2.7148 2.6008 4.5210 5.2153 4.4988
H9 3.3844 2.1314 1.0812 2.1720 3.4148 3.8831 4.4988 2.6008 2.5015 4.3149 4.9637
H10 3.8617 3.3831 2.1466 1.0811 2.1569 3.4038 5.2153 4.5210 2.5015 2.4902 4.3149
H11 3.3831 3.8617 3.4038 2.1569 1.0811 2.1466 4.5210 5.2153 4.3149 2.4902 2.5015
H12 2.1314 3.3844 3.8831 3.4148 2.1720 1.0812 2.6008 4.4988 4.9637 4.3149 2.5015
Maximum atom distance is 5.2153Å between atoms F7 and H10.
picture of orthodifluorobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.486 C1 C2 F8 119.237
C1 C6 C5 119.353 C2 C1 C6 120.486
C2 C1 F7 119.237 C2 C3 C4 119.353
C3 C2 F8 120.277 C3 C4 C5 120.160
C4 C5 C6 120.160 C6 C1 F7 120.277
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 H12 118.709 C2 C3 H9 118.709
C3 C4 H10 119.525 C4 C3 H9 121.938
C4 C5 H11 120.314 C5 C4 H10 120.314
C5 C6 H12 121.938 C6 C5 H11 119.525

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.